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ANALYTICONDISCOVERY-ZINC04222691

 MMsINC code: MMs00031199
Type: Neutral
Formula: C25H26FN3O5
SMILES:   Fc1ccccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC(CC(O)=O)(C)C)C2=O)
cc1
InChI:   InChI=1/C25H26FN3O5/c1-25(2,13-22(31)32)12-21(30)28-9-10-29-20(14-28)23(33)27-19-8-7-15(11-17(19)24(29)34)16-5-3-4-6-18(16)26/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,27,33)(H,31,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.497 g/mol  logS: -5.70462  SlogP: 2.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387407  Sterimol/B1: 2.71287  Sterimol/B2: 3.73786  Sterimol/B3: 4.45928
  Sterimol/B4: 5.26779  Sterimol/L: 22.8902 
 
 Surface and Volume Properties
  Accessible surface: 713.249  Positive charged surface: 440.459  Negative charged surface: 267.765  Volume: 420.375
  Hydrophobic surface: 499.224  Hydrophilic surface: 214.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00031200
ANALYTICONDISCOVERY-ZINC04222691